Related papers: Combining linear interpolation with extrapolation …
A recent work [arXiv:2401.04685] has merged $N$-centered ensembles of neutral and charged electronic ground states with ensembles of neutral ground and excited states, thus providing a general and in-principle exact (so-called extended…
We present a continuum model for symmetry-breaking phase transformations in intercalation compounds, based on Ericksen's multi-well energy formulation. The model predicts the nucleation and growth of crystallographic microstructures in…
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task -- especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm…
We propose a Fast Fourier Transform based Periodic Interpolation Method (FFT-PIM), a flexible and computationally efficient approach for computing the scalar potential given by a superposition sum in a unit cell of an infinitely periodic…
The isoscalar and isovector collective multipole excitations in stable nuclei are studied in the framework of relativistic random-phase approximation with the vacuum polarization arising from the nucleon-antinucleon field. A fully…
By studying the lowest excitations of an exactly solvable one-dimensional molecular model, we show that components of Kohn-Sham ensembles can be used to describe charge transfers. Furthermore, we compute the approximate excitation energies…
The combination of density-functional theory with other approaches to the many-electron problem through the separation of the electron-electron interaction into a short-range and a long-range contribution (range separation) is a successful…
Line-intensity mapping (LIM) offers an approach to obtain three-dimensional maps of the large-scale structure by collecting the aggregate emission from all emitters along the line of sight. The procedure hinges on reconstructing the radial…
The construction of density-functional approximations is explored by modeling the adiabatic connection em locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models…
Different versions of the effective-range function method for charged particle collisions are studied and compared. In addition, a novel derivation of the standard effective-range function is presented from the analysis of Coulomb wave…
Collective excitations of N = 1 supersymmetric electromagnetic plasma are studied. Since the Keldysh-Schwinger approach is used, not only equilibrium but also non-equilibrium plasma, which is assumed to be ultrarelativistic, is under…
We use first-principles spin-polarized energy density method (EDM) to calculate the atomic energies in isolated $a_0[100](010)$ edge, $a_0[100](011)$ edge, $\frac{a_0}{2}[\bar1\bar11](1\bar10)$ edge and $\frac{a_0}{2}[111](1\bar10)$…
Line intensity mapping (LIM) is a promising approach to study star formation and the interstellar medium (ISM) in galaxies by measuring the aggregate line emission from the entire galaxy population. In this work, we develop a simple yet…
We construct range-separated double-hybrid schemes which combine coupled-cluster or random-phase approximations with a density functional based on a two-parameter Coulomb-attenuating-method-like decomposition of the electron-electron…
We discuss a variational calculation for nuclear shell-model calculations and propose a new procedure for the energy-variance extrapolation (EVE) method using a sequence of the approximated wave functions obtained by the variational…
We calculate the short-range exchange-correlation energy of the uniform electron gas with two modified electron-electron interactions. While the short-range exchange functionals are calculated analytically, Coupled-Cluster and…
We explore the potential of optical intensity interferometry to extract angularly resolved information from supernova explosions, introducing the "expanding ejecta method" (EEM) as a robust alternative to the classical expanding photosphere…
A new method for computing the density of states in nuclei making use of an extrapolated form of the tri-diagonal matrix obtained from the Lanczos method is presented. It will be shown that the global, average properties of the entire…
We propose an algorithm for molecular dynamics or Monte Carlo simulations that uses an interpolation procedure to estimate potential energy values from energies and gradients evaluated previously at points of a simplicial mesh. We chose an…
We present the first application to real molecular systems of the recently proposed linear-response theory for the density-based basis-set correction method [J. Chem. Phys. 158, 234107 (2023)]. We apply this approach to accelerate the…